tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate

C20H33NO4 — CID 42624688

IUPACtert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate
SMILESCCC(=O)/C=C/CCC(CC/C=C/C(=O)CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-17(22)14-10-8-12-16(13-9-11-15-18(23)7-2)21-19(24)25-20(3,4)5/h10-11,14-16H,6-9,12-13H2,1-5H3,(H,21,24)/b14-10+,15-11+
InChIKeyVMUUYNWEQROMPQ-WFYKWJGLSA-N
MW351.49 g/mol
LogP4.51
Rot. Bonds11

About tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate

tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate (PubChem CID 42624688) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate
PubChem CID42624688
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate
SMILESCCC(=O)/C=C/CCC(CC/C=C/C(=O)CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-17(22)14-10-8-12-16(13-9-11-15-18(23)7-2)21-19(24)25-20(3,4)5/h10-11,14-16H,6-9,12-13H2,1-5H3,(H,21,24)/b14-10+,15-11+
InChIKeyVMUUYNWEQROMPQ-WFYKWJGLSA-N
XLogP4.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate (CID 42624688) is tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate is CCC(=O)/C=C/CCC(CC/C=C/C(=O)CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate?
The InChIKey is VMUUYNWEQROMPQ-WFYKWJGLSA-N. The full InChI is InChI=1S/C20H33NO4/c1-6-17(22)14-10-8-12-16(13-9-11-15-18(23)7-2)21-19(24)25-20(3,4)5/h10-11,14-16H,6-9,12-13H2,1-5H3,(H,21,24)/b14-10+,15-11+.
What are the key properties of tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate?
tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate has a molecular weight of 351.49 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4E,11E)-3,13-dioxopentadeca-4,11-dien-8-yl]carbamate is sourced from PubChem (CID 42624688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).